MMsINC Database Search


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MMsINC code: MMs02387167

Type: Neutral
Formula: C₁₆H₁₂O₃

SMILES:

O1C(C(O)=C(c2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C16H12O3/c17-14-13(11-7-3-1-4-8-11)16(18)19-15(14)12-9-5-2-6-10-12/h1-10,15,17H/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4494 kcal/mol

Physical Properties
Molecular Weight: 252.269 g/mol	logS: -3.87284	SlogP: 3.3493	Reactive groups: 0

Topological Properties
Globularity: 0.099288	Sterimol/B1: 2.10465	Sterimol/B2: 3.30817	Sterimol/B3: 4.57855
Sterimol/B4: 5.4613	Sterimol/L: 14.1887

Surface and Volume Properties
Accessible surface: 469.082	Positive charged surface: 238.766	Negative charged surface: 230.317	Volume: 243.375
Hydrophobic surface: 373.642	Hydrophilic surface: 95.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.